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| SMILES: | O=C(NCC(C)C)c1cc(NC(=O)c2c3c(ccc2)cccc3)ccc1N1CCCC1 |
| InChI: | InChI=1/C26H29N3O2/c1-18(2)17-27-25(30)23-16-20(12-13-24(23)29-14-5-6-15-29)28-26(31)22-11-7-9-19-8-3-4-10-21(19)22/h3-4,7-13,16,18H,5-6,14-15,17H2,1-2H3,(H,27,30)(H,28,31) |
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Potential Energy Epot(MMFF94)=181.457 kcal/mol |
MOE's Descriptors
| Physical Properties | ||||||
| Molecular Weight: 415.537 g/mol | logS: -6.58942 | SlogP: 5.0781 | Reactive groups: 0 | |||
| Topological Properties | ||||||
| Globularity: 0.0439796 | Sterimol/B1: 2.56314 | Sterimol/B2: 3.48272 | Sterimol/B3: 3.55274 | |||
| Sterimol/B4: 11.5325 | Sterimol/L: 17.9977 | |||||
| Surface and Volume Properties | ||||||
| Accessible surface: 730.747 | Positive charged surface: 484.847 | Negative charged surface: 235.188 | Volume: 419 | |||
| Hydrophobic surface: 620.355 | Hydrophilic surface: 110.392 | |||||
| Pharmacophoric Properties | ||||||
| Hydrogen bond donors: 2 | Hydrogen bond acceptors: 2 | Acid groups: 0 | Basic groups: 0 | |||
| Chiral centers: 0 | ||||||
| Drug- and Lead-like Properties | ||||||
| Lipinski's drug-like rule: 1 | Violations of Lipinski's rule: 1 | Oprea's lead like rule: 1 | ||||
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Ions/Tautomers related molecules: no related molecules available.